[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 721234
• 分子式: C19H29Cl2N3O
• 平均质量: 386.35906
• 单一同位素质量: 385.16876792
• SMILES: N1(Cc2c(c(Cl)ccc2)Cl)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C19H29Cl2N3O/c1-2-22-6-8-23(9-7-22)11-16-12-24(13-17(16)14-25)10-15-4-3-5-18(20)19(15)21/h3-5,16-17,25H,2,6-14H2,1H3/t16-,17-/m1/s1
• InChIKey: STCWQCBAUMCSBH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(2,3-dichlorobenzyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7269065
• LogD (pH = 7.4): 0.6070136
• Log P: 2.3809054
• 摩尔折射率: 106.8798 cm^3
• 极化性: 41.771122 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.41
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6